==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=18-MAR-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/HYDROLASE INHIBITOR 20-MAY-11 3S53 . COMPND 2 MOLECULE: PROTEASE; . SOURCE 2 ORGANISM_SCIENTIFIC: HUMAN IMMUNODEFICIENCY VIRUS 1; . AUTHOR Y.-F.TIE,Y.-F.WANG,I.T.WEBER . 198 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 10205.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 131 66.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 13 6.6 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 72 36.4 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 6 3.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-3), SAME NUMBER PER 100 RESIDUES . 1 0.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-2), SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-1), SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+0), SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+1), SAME NUMBER PER 100 RESIDUES . 24 12.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 14 7.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 6 3.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 2 1.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+5), SAME NUMBER PER 100 RESIDUES . 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 *** HISTOGRAMS OF *** . 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 3 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 PARALLEL BRIDGES PER LADDER . 2 3 2 0 0 2 1 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ANTIPARALLEL BRIDGES PER LADDER . 0 0 1 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 LADDERS PER SHEET . # RESIDUE AA STRUCTURE BP1 BP2 ACC N-H-->O O-->H-N N-H-->O O-->H-N TCO KAPPA ALPHA PHI PSI X-CA Y-CA Z-CA 1 1 A P 0 0 88 0, 0.0 198,-2.0 0, 0.0 2,-0.5 0.000 360.0 360.0 360.0 167.8 -6.5 -13.8 39.6 2 2 A Q E -A 198 0A 136 196,-0.2 2,-0.5 194,-0.0 196,-0.2 -0.966 360.0-158.9-116.3 109.3 -4.8 -13.2 36.3 3 3 A I E -A 197 0A 35 194,-3.6 194,-2.2 -2,-0.5 2,-0.1 -0.817 6.6-154.5-100.5 120.6 -5.7 -9.6 35.2 4 4 A T - 0 0 78 -2,-0.5 3,-0.3 192,-0.2 192,-0.1 -0.371 17.0-131.7 -82.1 169.0 -5.5 -8.3 31.7 5 5 A L + 0 0 1 190,-0.4 186,-0.2 1,-0.2 185,-0.1 0.048 69.4 114.1-117.9 22.7 -5.1 -4.6 31.0 6 6 A W S S+ 0 0 171 185,-0.1 2,-0.3 184,-0.1 -1,-0.2 0.806 91.9 23.3 -67.8 -26.0 -7.7 -3.7 28.4 7 7 A K S S- 0 0 169 -3,-0.3 0, 0.0 3,-0.0 0, 0.0 -0.867 112.8 -69.8-126.9 167.8 -9.4 -1.6 31.1 8 8 A R - 0 0 97 -2,-0.3 2,-2.0 1,-0.1 119,-0.1 -0.332 48.6-119.8 -56.9 136.9 -8.1 -0.1 34.2 9 9 A P + 0 0 5 0, 0.0 15,-2.8 0, 0.0 2,-0.3 -0.500 47.3 170.2 -80.7 79.2 -7.2 -2.7 36.8 10 10 A L E -D 23 0B 73 -2,-2.0 2,-0.3 13,-0.2 13,-0.2 -0.720 7.2-179.3 -92.9 140.1 -9.5 -1.5 39.6 11 11 A V E -D 22 0B 17 11,-2.5 11,-2.1 -2,-0.3 2,-0.2 -0.931 32.2 -98.2-133.7 156.2 -10.1 -3.7 42.7 12 12 A T E -D 21 0B 80 -2,-0.3 55,-2.9 9,-0.2 2,-0.3 -0.522 39.5-173.8 -67.5 143.7 -12.1 -3.5 45.8 13 13 A I E -DE 20 66B 1 7,-2.3 7,-3.2 53,-0.2 2,-0.4 -0.973 8.2-159.1-133.5 153.3 -10.3 -2.2 48.9 14 14 A K E +DE 19 65B 98 51,-2.2 51,-2.4 -2,-0.3 2,-0.4 -0.987 11.2 176.0-135.5 128.0 -11.5 -2.0 52.5 15 15 A I E > -D 18 0B 15 3,-2.1 3,-2.5 -2,-0.4 22,-0.2 -0.988 69.3 -39.7-128.1 123.1 -10.2 0.1 55.3 16 16 A G T 3 S- 0 0 64 47,-0.5 20,-0.0 -2,-0.4 0, 0.0 -0.412 126.2 -25.8 59.0-133.1 -11.9 0.1 58.6 17 17 A G T 3 S+ 0 0 75 -2,-0.1 2,-0.6 -3,-0.1 -1,-0.3 0.344 116.1 105.2 -92.3 12.9 -15.6 -0.0 57.7 18 18 A Q E < -D 15 0B 56 -3,-2.5 -3,-2.1 19,-0.1 2,-0.5 -0.819 53.1-159.2-104.2 121.2 -15.2 1.7 54.3 19 19 A L E +D 14 0B 130 -2,-0.6 -5,-0.2 -5,-0.2 2,-0.2 -0.809 30.2 151.2 -92.5 124.7 -15.4 -0.3 51.0 20 20 A K E -D 13 0B 33 -7,-3.2 -7,-2.3 -2,-0.5 2,-0.3 -0.648 35.6-125.1-131.8-171.7 -13.7 1.7 48.3 21 21 A E E -D 12 0B 118 -9,-0.3 2,-0.3 -2,-0.2 -9,-0.2 -0.973 23.1-175.5-138.2 164.1 -11.9 0.7 45.0 22 22 A A E -D 11 0B 1 -11,-2.1 -11,-2.5 -2,-0.3 2,-0.5 -0.984 29.3-102.4-155.4 160.2 -8.5 1.6 43.8 23 23 A L E -Df 10 84B 4 60,-2.9 62,-3.0 -2,-0.3 2,-0.7 -0.733 28.7-130.3 -88.6 123.7 -6.2 1.2 40.8 24 24 A L E - f 0 85B 0 -15,-2.8 2,-0.6 -2,-0.5 62,-0.1 -0.707 35.9-173.8 -72.4 112.9 -3.5 -1.5 40.9 25 25 A D > - 0 0 16 60,-2.6 3,-1.7 -2,-0.7 62,-0.2 -0.889 26.9-179.8-123.3 98.2 -0.5 0.7 39.8 26 26 A T T 3 S+ 0 0 0 -2,-0.6 -1,-0.1 1,-0.3 98,-0.1 0.685 86.2 62.8 -70.1 -13.8 2.9 -0.9 39.2 27 27 A G T 3 S+ 0 0 20 81,-0.1 2,-0.5 96,-0.1 -1,-0.3 0.391 88.7 86.0 -87.0 -0.0 4.2 2.6 38.3 28 28 A A < - 0 0 11 -3,-1.7 59,-3.1 57,-0.2 60,-0.2 -0.906 54.8-167.9-107.4 125.9 3.5 3.9 41.8 29 29 A D S S+ 0 0 53 -2,-0.5 59,-1.3 57,-0.2 2,-0.3 0.867 78.0 43.2 -68.8 -36.6 6.0 3.5 44.6 30 30 A D S S- 0 0 57 57,-0.2 2,-0.4 56,-0.2 57,-0.1 -0.764 79.6-120.4-119.8 151.2 3.4 4.5 47.1 31 31 A T + 0 0 1 43,-0.4 45,-2.4 -2,-0.3 2,-0.4 -0.786 34.9 178.3 -92.8 129.8 -0.3 3.9 47.9 32 32 A I E -gH 76 84B 3 52,-1.8 52,-2.9 -2,-0.4 2,-0.3 -0.996 7.5-179.8-138.6 129.4 -2.4 7.1 47.9 33 33 A I E -g 77 0B 0 43,-3.0 45,-1.9 -2,-0.4 47,-0.2 -0.849 31.4-126.6-124.8 163.7 -6.1 7.5 48.4 34 34 A E S S- 0 0 104 -2,-0.3 2,-0.3 1,-0.3 43,-0.1 0.785 86.4 -0.4 -81.6 -28.6 -8.3 10.6 48.4 35 35 A E - 0 0 104 42,-0.0 2,-0.4 2,-0.0 -1,-0.3 -0.984 52.9-168.3-157.9 145.6 -9.9 10.2 51.8 36 36 A M - 0 0 12 -2,-0.3 2,-0.1 -3,-0.1 -20,-0.1 -0.991 32.1-117.1-136.9 129.5 -9.9 7.8 54.7 37 37 A S S S- 0 0 51 -2,-0.4 -19,-0.1 1,-0.2 -20,-0.1 -0.460 83.1 -16.7 -72.0 144.1 -12.5 8.1 57.4 38 38 A L S S+ 0 0 166 1,-0.1 -1,-0.2 -2,-0.1 0, 0.0 0.741 78.2 159.7 27.4 63.6 -11.4 8.9 61.0 39 39 A P - 0 0 48 0, 0.0 2,-0.2 0, 0.0 -1,-0.1 0.584 35.3-141.3 -87.2 -12.2 -7.8 8.0 60.4 40 40 A G - 0 0 53 19,-0.0 2,-0.2 2,-0.0 -2,-0.0 -0.593 50.9 -4.0 93.9-154.9 -6.2 9.9 63.3 41 41 A R - 0 0 181 -2,-0.2 2,-0.3 1,-0.0 16,-0.0 -0.513 66.3-170.7 -84.7 149.0 -3.0 11.9 63.4 42 42 A W - 0 0 73 -2,-0.2 17,-0.2 17,-0.1 15,-0.0 -0.849 20.3-125.3-136.4 167.8 -0.8 12.0 60.3 43 43 A K E -I 58 0B 133 15,-1.9 15,-2.7 -2,-0.3 13,-0.1 -0.969 32.6-113.2-117.6 133.7 2.7 13.1 59.3 44 44 A P E +I 57 0B 93 0, 0.0 2,-0.3 0, 0.0 13,-0.2 -0.209 40.5 172.3 -66.2 149.1 3.2 15.5 56.3 45 45 A K E -I 56 0B 84 11,-2.0 11,-3.0 2,-0.0 2,-0.4 -0.993 26.5-131.9-154.8 150.9 5.0 14.1 53.3 46 46 A M E -I 55 0B 109 -2,-0.3 2,-0.4 9,-0.2 9,-0.2 -0.866 22.1-175.9-106.6 139.1 5.9 15.2 49.7 47 47 A V E -I 54 0B 9 7,-2.4 7,-2.7 -2,-0.4 2,-0.3 -0.990 14.4-139.3-134.9 146.6 5.3 12.9 46.7 48 48 A G E +I 53 0B 46 -2,-0.4 2,-0.2 5,-0.2 5,-0.2 -0.770 22.9 167.9-108.4 149.3 6.2 13.5 43.0 49 49 A G E > -I 52 0B 24 3,-2.2 3,-0.6 -2,-0.3 102,-0.1 -0.705 55.0 -74.7-139.5-172.3 4.2 12.8 39.9 50 50 A I T 3 S+ 0 0 34 1,-0.2 101,-0.1 -2,-0.2 103,-0.1 0.847 128.8 42.6 -61.2 -36.2 4.3 13.6 36.2 51 51 A G T 3 S- 0 0 30 99,-1.8 2,-0.3 101,-0.3 -1,-0.2 0.560 123.6 -78.9 -92.0 -7.6 3.0 17.2 36.8 52 52 A G E < -I 49 0B 22 -3,-0.6 -3,-2.2 98,-0.5 2,-0.3 -0.968 65.8 -38.6 138.0-157.8 5.0 18.2 39.9 53 53 A F E -I 48 0B 162 -2,-0.3 2,-0.3 -5,-0.2 -5,-0.2 -0.845 43.1-166.3-121.4 145.1 4.9 17.6 43.6 54 54 A I E -I 47 0B 16 -7,-2.7 -7,-2.4 -2,-0.3 2,-0.4 -0.911 22.2-120.6-129.2 149.6 2.1 17.3 46.1 55 55 A K E -I 46 0B 156 -2,-0.3 2,-0.3 -9,-0.2 -9,-0.2 -0.786 37.0-179.9 -90.0 135.8 1.7 17.4 49.9 56 56 A V E -I 45 0B 6 -11,-3.0 -11,-2.0 -2,-0.4 2,-0.6 -0.834 30.6-114.7-131.9 169.4 0.1 14.3 51.4 57 57 A R E -IJ 44 77B 124 20,-2.8 20,-2.5 -2,-0.3 2,-0.6 -0.935 30.8-147.5-107.5 118.6 -0.9 12.9 54.8 58 58 A Q E -IJ 43 76B 23 -15,-2.7 -15,-1.9 -2,-0.6 2,-0.5 -0.786 17.2-179.6-100.0 124.3 1.1 9.9 55.8 59 59 A Y E - J 0 75B 14 16,-2.3 16,-2.6 -2,-0.6 3,-0.4 -0.965 11.3-158.7-117.2 128.2 -0.5 7.2 57.9 60 60 A D E + 0 0 85 -2,-0.5 14,-0.2 14,-0.2 13,-0.1 -0.628 65.4 28.1-103.8 167.9 1.5 4.1 58.9 61 61 A Q E S+ 0 0 169 1,-0.2 2,-0.5 -2,-0.2 -1,-0.2 0.794 74.8 166.6 55.8 37.3 0.4 0.6 60.0 62 62 A I E - J 0 73B 27 11,-2.6 11,-2.3 -3,-0.4 2,-0.6 -0.692 31.6-141.0 -83.7 128.6 -2.9 0.8 58.1 63 63 A I E + J 0 72B 93 -2,-0.5 -47,-0.5 9,-0.2 2,-0.4 -0.814 31.8 172.4 -88.9 122.8 -4.7 -2.6 57.8 64 64 A I E - J 0 71B 0 7,-2.6 7,-2.7 -2,-0.6 2,-0.5 -0.996 28.6-144.3-136.6 134.9 -6.2 -2.7 54.4 65 65 A E E -EJ 14 70B 56 -51,-2.4 -51,-2.2 -2,-0.4 2,-0.5 -0.873 18.1-170.5 -95.0 130.6 -7.9 -5.5 52.4 66 66 A I E > S-EJ 13 69B 0 3,-3.2 3,-2.0 -2,-0.5 -53,-0.2 -0.979 72.0 -25.6-125.7 114.9 -7.1 -5.5 48.7 67 67 A A T 3 S- 0 0 31 -55,-2.9 -1,-0.1 -2,-0.5 -54,-0.1 0.871 128.8 -49.1 50.3 38.8 -9.2 -7.8 46.5 68 68 A G T 3 S+ 0 0 55 1,-0.2 2,-0.4 -56,-0.2 -1,-0.3 0.637 116.7 114.8 76.8 11.6 -9.7 -10.0 49.5 69 69 A H E < - J 0 66B 66 -3,-2.0 -3,-3.2 2,-0.0 2,-0.3 -0.960 63.1-127.9-113.9 134.2 -6.0 -10.1 50.5 70 70 A K E + J 0 65B 110 -2,-0.4 2,-0.3 -5,-0.2 -5,-0.2 -0.611 31.5 170.7 -85.6 136.5 -4.9 -8.5 53.7 71 71 A A E - J 0 64B 1 -7,-2.7 -7,-2.6 -2,-0.3 2,-0.4 -0.941 17.6-157.7-135.8 158.3 -2.0 -6.0 53.8 72 72 A I E + J 0 63B 90 -2,-0.3 2,-0.3 -9,-0.2 -9,-0.2 -0.960 42.7 86.7-138.9 122.9 -0.6 -3.7 56.5 73 73 A G E S- J 0 62B 13 -11,-2.3 -11,-2.6 -2,-0.4 2,-0.4 -0.937 70.2 -24.2 178.1-160.9 1.4 -0.7 55.7 74 74 A T E - 0 0 45 -2,-0.3 2,-0.5 -13,-0.2 -43,-0.4 -0.625 44.2-172.7 -87.2 132.4 1.6 3.0 54.8 75 75 A V E - J 0 59B 0 -16,-2.6 -16,-2.3 -2,-0.4 2,-0.4 -0.987 10.1-152.1-124.5 125.3 -1.3 4.7 53.2 76 76 A L E -gJ 32 58B 4 -45,-2.4 -43,-3.0 -2,-0.5 2,-0.5 -0.806 1.0-153.5 -96.2 140.6 -1.0 8.3 52.0 77 77 A V E +gJ 33 57B 12 -20,-2.5 -20,-2.8 -2,-0.4 -43,-0.2 -0.973 41.5 123.1-113.3 120.1 -4.0 10.6 51.8 78 78 A G S S- 0 0 11 -45,-1.9 2,-2.5 -2,-0.5 -22,-0.1 -0.962 71.9 -65.3-166.0 174.9 -3.6 13.3 49.1 79 79 A P + 0 0 84 0, 0.0 72,-0.4 0, 0.0 -45,-0.1 -0.288 65.8 152.9 -76.3 56.4 -4.9 14.9 46.0 80 80 A T - 0 0 4 -2,-2.5 -2,-0.1 -47,-0.2 3,-0.1 -0.702 48.5-134.3 -82.2 139.5 -4.5 11.9 43.7 81 81 A P S S+ 0 0 84 0, 0.0 2,-0.3 0, 0.0 -1,-0.1 0.665 91.2 16.1 -67.3 -17.2 -7.0 11.9 40.8 82 82 A I S S- 0 0 42 -50,-0.1 2,-0.1 -59,-0.0 -50,-0.1 -0.982 93.1 -97.7-152.4 144.8 -7.8 8.2 41.4 83 83 A N - 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